CID 118585

4-((4-(dimethylamino)phenyl)methylene)-3-methyl-1-(4-sulfophenyl)-2-pyrazoline-5-one, sodium salt

Structural Information

Molecular Formula
C19H19N3O4S
SMILES
CC1=NN(C(=O)C1=CC2=CC=C(C=C2)N(C)C)C3=CC=C(C=C3)S(=O)(=O)O
InChI
InChI=1S/C19H19N3O4S/c1-13-18(12-14-4-6-15(7-5-14)21(2)3)19(23)22(20-13)16-8-10-17(11-9-16)27(24,25)26/h4-12H,1-3H3,(H,24,25,26)
InChIKey
VRZMESZQDKLNTR-UHFFFAOYSA-N
Compound name
4-[4-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

15
Patents

385.10962 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.11690 189.9
[M+Na]+ 408.09884 201.8
[M+NH4]+ 403.14344 194.9
[M+K]+ 424.07278 196.7
[M-H]- 384.10234 192.9
[M+Na-2H]- 406.08429 196.3
[M]+ 385.10907 192.7
[M]- 385.11017 192.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe